N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C13H13N3O3 — CID 61283355

IUPACN-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1ccn[nH]1)c1cccc2c1OCCO2
InChIInChI=1S/C13H13N3O3/c17-13(14-8-9-4-5-15-16-9)10-2-1-3-11-12(10)19-7-6-18-11/h1-5H,6-8H2,(H,14,17)(H,15,16)
InChIKeyKSFYEFXRHDEWRI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.11
Rot. Bonds3

About N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 61283355) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID61283355
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1ccn[nH]1)c1cccc2c1OCCO2
InChIInChI=1S/C13H13N3O3/c17-13(14-8-9-4-5-15-16-9)10-2-1-3-11-12(10)19-7-6-18-11/h1-5H,6-8H2,(H,14,17)(H,15,16)
InChIKeyKSFYEFXRHDEWRI-UHFFFAOYSA-N
XLogP1.11
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047
2,3-dihydroxy-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 114344962
2-amino-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61285252
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107848624
2,6-dihydroxy-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 113346790
N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52772937
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 79531446
N-(1,3-benzothiazol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 163307495
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 61283355) is N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCc1ccn[nH]1)c1cccc2c1OCCO2.
What is the InChIKey of N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is KSFYEFXRHDEWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-13(14-8-9-4-5-15-16-9)10-2-1-3-11-12(10)19-7-6-18-11/h1-5H,6-8H2,(H,14,17)(H,15,16).
What are the key properties of N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 61283355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).